2-{[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase ID: 746720
• Molecular Formular: C17H20N2O5S2
• Molecular Mass: 396.4811
• Monoisotopic Mass: 396.08136375
• SMILES: c1(S(=O)(=O)N[C@@H](c2ccc(cc2)OC)C)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: COc1ccc(cc1)[C@H](NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2)C
• InChI: InChI=1S/C17H20N2O5S2/c1-10(11-3-5-12(24-2)6-4-11)19-26(22,23)17-15(16(20)21)13-7-8-18-9-14(13)25-17/h3-6,10,18-19H,7-9H2,1-2H3,(H,20,21)/t10-/m1/s1
• InChIKey: UMZKUDYTUXQYBJ-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-{[(1R)-1-(4-methoxyphenyl)ethyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• Synonyms: 2-({[(1R)-1-(4-methoxyphenyl)ethyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8393893
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.34991306
• LogD (pH = 7.4): -0.4512221
• Log P: -0.35060757
• Molar Refractivity: 98.4708 cm^3
• Polarizability: 38.75919 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.4
• LOG S: -3.29
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 5